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CHEMBRIDGE-ZINC01053603

 MMsINC code: MMs00653694
Type: Neutral
Formula: C16H16N2O3S
SMILES:   s1cc(c2CCCCc12)C(=O)Nc1cccc([N+](=O)[O-])c1C
InChI:   InChI=1/C16H16N2O3S/c1-10-13(6-4-7-14(10)18(20)21)17-16(19)12-9-22-15-8-3-2-5-11(12)15/h4,6-7,9H,2-3,5,8H2,1H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=84.6696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.381 g/mol  logS: -5.04813  SlogP: 4.09576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269504  Sterimol/B1: 2.80602  Sterimol/B2: 3.06631  Sterimol/B3: 3.25072
  Sterimol/B4: 6.72336  Sterimol/L: 16.3842 
 
 Surface and Volume Properties
  Accessible surface: 520.925  Positive charged surface: 275.506  Negative charged surface: 245.418  Volume: 285.75
  Hydrophobic surface: 426.552  Hydrophilic surface: 94.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.